A DFT study on the adsorption of CO and CO{sub 2} molecules on Pt{sub 4} and Ir{sub 4} clusters

Journal Article · Wed Jun 24 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4917775· OSTI ID:22490303

Munieswaran, P.; Seenithurai, S.; Pandyan, R. Kodi; Kumar, S. Vinodh; Saranya, C.

We analyze the electronic structure and adsorption binding energy of CO and CO{sub 2} molecules adsorbed on Ir{sub 4} and Pt{sub 4} clusters by using Density functional theory (DFT). It is found that the Ir{sub 4} cluster has more adsorption binding energy than Pt{sub 4} cluster. We show that the Ir and Ir - supported materials are good catalytic materials and could be useful for gas sensor applications.

• OSTI ID: 22490303
• Journal Information: AIP Conference Proceedings, Vol. 1665, Issue 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
ATOMIC CLUSTERS
BINDING ENERGY
CARBON DIOXIDE
CARBON MONOXIDE
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
IRIDIUM
MOLECULES
PLATINUM